2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one

C14H26O2 — CID 59143505

IUPAC2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one
SMILESC=CCOC(CC(C)(C)C)C(=O)CC(C)C
InChIInChI=1S/C14H26O2/c1-7-8-16-13(10-14(4,5)6)12(15)9-11(2)3/h7,11,13H,1,8-10H2,2-6H3
InChIKeyQSMWJJACBFQLSL-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.61
Rot. Bonds7

About 2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one

2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one (PubChem CID 59143505) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one.

Molecular Properties

Compound Name2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one
PubChem CID59143505
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one
SMILESC=CCOC(CC(C)(C)C)C(=O)CC(C)C
InChIInChI=1S/C14H26O2/c1-7-8-16-13(10-14(4,5)6)12(15)9-11(2)3/h7,11,13H,1,8-10H2,2-6H3
InChIKeyQSMWJJACBFQLSL-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one?
The IUPAC name of 2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one (CID 59143505) is 2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one.
What is the SMILES notation for 2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one?
The canonical SMILES for 2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one is C=CCOC(CC(C)(C)C)C(=O)CC(C)C.
What is the InChIKey of 2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one?
The InChIKey is QSMWJJACBFQLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-7-8-16-13(10-14(4,5)6)12(15)9-11(2)3/h7,11,13H,1,8-10H2,2-6H3.
What are the key properties of 2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one?
2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one has a molecular weight of 226.36 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-5-prop-2-enoxyoctan-4-one is sourced from PubChem (CID 59143505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).